A perfectly matched layer applied to a reactive scattering problem

作者：Nissen Anna^*; Karlsson Hans O; Kreiss Gunilla

来源：Journal of Chemical Physics, 2010, 133(5): 054306.

DOI：10.1063/1.3458888

The perfectly matched layer (PML) technique is applied to a reactive scattering problem for accurate domain truncation. A two-dimensional model for dissociative adsorbtion and associative desorption of H(2) from a flat surface is considered, using a finite difference spatial discretization and the Arnoldi method for time-propagation. We compare the performance of the PML to that of a monomial complex absorbing potential, a transmission-free complex absorbing potential, and to exterior complex scaling. In particular, the reflection properties due to the numerical treatment are investigated. We conclude that the PML is accurate and efficient, especially if high accuracy is of significance. Moreover, we demonstrate that the errors from the PML can be controlled at a desired accuracy, enabling efficient numerical simulations.

• 出版日期2010-8-7